[Wien] radial derivative of core electron wave functions in lcore?

[Peter Blaha]

I guess you must calculate this yourself numerically.

Jorissen Kevin schrieb:
> Hi everyone,
>  
> does anyone know if the lcore program calculates the radial derivatives 
> of the radial wave functions of the core electrons?  Eg., d u / dr, 
> where u(r) would be the radial part of, say, the 1s wave function.
> Seems like it should be somewhere in there, but the spaghetti is so hard 
> to read ...
>  
> Thanks!
>  
> Kevin.
>  
>  
>  
> Kevin Jorissen
> University of Washington
> Dept. of Physics
> Box 351560
> Seattle, WA-98195-1560
> U.S.A.
>  
> phone +1 206 543 3904
> fax +1 206 685 0635
> e-mail kevin.jorissen at ua.ac.be <mailto:kevin.jorissen at ua.ac.be>
> web page http://fraangelico.phys.washington.edu/~jorissen
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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